| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748554
Max Phase: Preclinical
Molecular Formula: C20H31N3O2
Molecular Weight: 345.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)[C@H]1CC[C@@H](N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)CC1
Standard InChI: InChI=1S/C20H31N3O2/c1-20(2,3)16-5-7-17(8-6-16)22-10-12-23(13-11-22)19(25)15-4-9-18(24)21-14-15/h4,9,14,16-17H,5-8,10-13H2,1-3H3,(H,21,24)/t16-,17+
Standard InChI Key: IHJAZBHOMWYWSM-CALCHBBNSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily V member 6 136 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 345.49 | Molecular Weight (Monoisotopic): 345.2416 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: 7.99 | CX LogP: 2.06 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: -1.11 |
References
| 1. Cunha, Micael Rodrigues, Bhardwaj, Rajesh, Carrel, Aline Lucie, Lindinger, Sonja, Romanin, Christoph, Parise-Filho, Roberto, Hediger, Matthias A., Reymond, Jean-Louis. (2020) Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor, 11 (9): [PMID:33479695] [10.1039/d0md00145g] |
Source
Source(1):